3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

C22H19F2N7O — CID 135931622

IUPAC3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCCCc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)[nH]1
InChIInChI=1S/C22H19F2N7O/c1-2-3-7-20-25-9-17(27-20)16-8-13(32-30-16)11-31-12-19-18(10-26-31)28-22(29-19)14-5-4-6-15(23)21(14)24/h4-6,8-10,12H,2-3,7,11H2,1H3,(H,25,27)
InChIKeyBFZHQGLXGFCJNH-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.49
Rot. Bonds7

About 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 135931622) has the molecular formula C22H19F2N7O and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID135931622
Molecular FormulaC22H19F2N7O
Molecular Weight435.44 g/mol
Exact Mass435.16
IUPAC Name3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCCCCc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)[nH]1
InChIInChI=1S/C22H19F2N7O/c1-2-3-7-20-25-9-17(27-20)16-8-13(32-30-16)11-31-12-19-18(10-26-31)28-22(29-19)14-5-4-6-15(23)21(14)24/h4-6,8-10,12H,2-3,7,11H2,1H3,(H,25,27)
InChIKeyBFZHQGLXGFCJNH-UHFFFAOYSA-N
XLogP4.49
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 135931622) is 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is CCCCc1ncc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)[nH]1.
What is the InChIKey of 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is BFZHQGLXGFCJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O/c1-2-3-7-20-25-9-17(27-20)16-8-13(32-30-16)11-31-12-19-18(10-26-31)28-22(29-19)14-5-4-6-15(23)21(14)24/h4-6,8-10,12H,2-3,7,11H2,1H3,(H,25,27).
What are the key properties of 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 435.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1H-imidazol-5-yl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 135931622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).